标题: Suggestion to simulate an evaporation process [打印本页] 作者Author: rpestana94 时间: 2024-4-8 22:40 标题: Suggestion to simulate an evaporation process Hi professors
I want to simulate a droplet evaporation, in this case the droplet only have two organic molecules in their composition, let say molecule A and B, where for each molecule of A there are 12 of B. It supposed that molecule A should evaporate and molecule B form a crystal. So at the end I should get only B molecules.
I was thinking to build the system using packmol and then running a simulation in gromacs, in a big box, hopefully I will see how the B molecules come closer meanwhile A molecule go far from B molecules (like evaporation).
I don't know if that is feasible or maybe I need to use another software like lamps.
Thanks in advance for any suggestion you can give. 作者Author: sobereva 时间: 2024-4-9 11:31
GROMACS is very suitable for this purpose. No reason to change to Lammps, because GROMACS is much faster, and has much more users.